Chemical Compound

Neosurugatoxin

CAS Registry Number 80680-43-9
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Neosurugatoxin chemical structure
Primary Record

Neosurugatoxin

In stock
4,170 g
Purity
99.2 %
CAS
80680-43-9

Compound Identifiers & Properties

CAS
80680-43-9
PubChem CID
108160
SMILES
C[C@]1(C2=NC3=C(NC[C@H]2[C@@H]([C@@]14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6[C@H]([C@H]([C@H]([C@@H](C6O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)NC(=O)NC3=O)O
Canonical SMILES
C[C@@]1(O)C2=Nc3c([nH]c(=O)[nH]c3=O)NC[C@H]2[C@H](C(=O)OC2C(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]2O)[C@]12C(=O)Nc1cc(Br)ccc12

Names & Synonyms

  • Neosurugatoxin
  • AC1Q25XT
  • C30H34BrN5O15
  • AC1L33G8
  • DTXSID801001409
  • KST-1A8563
  • AR-1A3490
  • C30-H34-Br-N5-O15
  • CID108160
  • 80680-43-9
  • (2s,3s,4r,5s)-2,3,4,5-tetrahydroxy-6-(|A-d-xylopyranosyloxy)cyclohexyl(6s,7r,8s,8ar)-6'-bromo-6-hydroxy-6-methyl-2,2',4-trioxo-1,1',2',3,4,6,8,8a,9,10-decahydro-2h-spiro[cyclopenta[e]pyrimido[4,5-b[1,4]diazepine-7,3'-indole]-8-carboxylate
  • [(2S,3S,4R,5S)-2,3,4,5-Tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] (3R,4'S,6'S,7'R)-6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxospiro[1H-indole-3,5'-2,9,11,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),2-diene]-6'-carboxylate
  • 85-15-4
  • (2S,3S,4R,5S)-2,3,4,5-Tetrahydroxy-6-(beta-D-xylopyranosyloxy)cyclohexyl (3'R,6S,8S,8aR)-6'-bromo-2,2',4,6-tetrahydroxy-6-methyl-8,8a,9,10-tetrahydro-6H-spiro[cyclopenta[e]pyrimido[4,5-b][1,4]diazepine-7,3'-indole]-8-carboxylate
  • 2,3,4,5-Tetrahydroxy-6-(pentopyranosyloxy)cyclohexyl 6'-bromo-2,2',4,6-tetrahydroxy-6-methyl-8,8a,9,10-tetrahydro-6H-spiro[cyclopenta[e]pyrimido[4,5-b][1,4]diazepine-7,3'-indole]-8-carboxylate
  • D-myo-Inositol, 5-O-beta-D-xylopyranosyl-, 4-((6S,7R,8S,8aR)-6'-bromo-1,1',2',3,4,6,8,8a,9,10-decahydro-6-hydroxy-6-methyl-2,2',4-trioxospiro(cyclopenta(e)pyrimido(4,5-b)(1,4)diazepine-7(2H),3'-(3H)indole)-8-carboxylate)
  • D-myo-Inositol, 5-O-beta-D-xylopyranosyl-, 4-(6'-bromo-1,1',2',3,4,6,8,8a,9,10-decahydro-6-hydroxy-6-methyl-2,2',4-trioxospiro(cyclopenta(e)pyrimido(4,5-b)(1,4)diazepine-7(2H),3'-(3H)indole)-8-carboxylate), (6S-(6alpha,7alpha,8alpha,8aalpha))-